Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EX4SJ7E95P
EPA CompTox DTXSID20173720

Structure

InChI Key PYNDWPFZDQONDV-UHFFFAOYSA-N
Smiles Cc1noc(N)c1C
InChI
InChI=1S/C5H8N2O/c1-3-4(2)7-8-5(3)6/h6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8N2O1
Molecular Weight 112.06
AlogP 0.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 52.05
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 19947-75-2
NORMAN SUSDAT
FDA SRS EX4SJ7E95P
PubChem 88317
ChemSpider 68737.0